Accurate interaction energies from perturbation theory based on Kohn-Sham model

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The density-functional based symmetry-adapted perturbation theory [SAPT(DFT)] has been applied to the argon, krypton, and benzene dimers. It is shown that--at a small fraction of computational costs--SAPT(DFT) can provide similar accuracies for the interaction energies as high-level wave-function based methods with extrapolations to the complete basis set limits. This accuracy is significantly higher than that of any other DFT or DFT-based approaches proposed to date.
4 pages, 3 figures

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Chemical Physics, Atomic and Molecular Clusters

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http://salesiana.dossiersoluciones.com/handle/123456789/86785

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/physics/0501023
 http://arxiv.org/abs/physics/0501023

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arXiv